SMIRKS
[H]C([H])([H])O[C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:31])([H:32])[H:33])([H:34])[H:35])([N:20]([C:21](=[O:22])[O:23][C:24]([C:25]1:[C:26]([H:36]):[C:27]([H:37]):[C:28]([H:38]):[C:29]([H:39]):[C:30]:1[H:40])([H:41])[H:42])[H:43])[H:44].[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:58])([H:59])[H:60])([C:3]([H:48])([H:49])[H:50])[H:57])([H:55])[H:56])([C:7](=[O:8])[O:9][H:53])[H:54])[H:51]>>[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C:4]([C@:5]([N:6]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:31])([H:32])[H:33])([H:34])[H:35])([N:20]([C:21](=[O:22])[O:23][C:24]([C:25]1:[C:26]([H:36]):[C:27]([H:37]):[C:28]([H:38]):[C:29]([H:39]):[C:30]:1[H:40])([H:41])[H:42])[H:43])[H:44])[H:51])([C:7](=[O:8])[O:9][H:53])[H:54])([H:55])[H:56])[H:57])([H:58])([H:59])[H:60]
Derived Operators
EVODEX.1-F406 - Elemental Balance
| O | -1 |
| C | -1 |
| H | -4 |
EVODEX.1-M158 - Mass Difference
-32.02622
EVODEX.1-E1211 - Reaction Operator E
[#6](-[#8]-[#6:16](=[#8:17])-[#6@:18])(-[H])(-[H])-[H].[#6:12]-[#7:13](-[H:42])-[H]>>[#6:12]-[#7:13](-[#6:16](=[#8:17])-[#6@:18])-[H:42]
EVODEX.1-C1126 - Reaction Operator C
[H]-[#6](-[H])(-[H])-[#8]-[#6:16].[H]-[#7:6]-[#6@@:5]>>[#7:6](-[#6@:5])-[#6:16]
EVODEX.1-N1393 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#8]-[#6:16](=[#8:17])-[#6@:18].[H]-[#7:6](-[#6@@:5](-[#6:4])(-[#6:7])-[H:61])-[H:55]>>[#6:4]-[#6@:5](-[#7:6](-[#6:16](=[#8:17])-[#6@:18])-[H:55])(-[#6:7])-[H:61]
EVODEX.1-Em49 - Reaction Operator Em
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#7:23]-[#6:24]>>[#6:4](=[#8:5])(-[#6:6])-[#7:23]-[#6:24]
EVODEX.1-Nm58 - Reaction Operator Nm
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#7:23]-[#6:24]>>[#6:4](=[#8:5])(-[#6:6])-[#7:23]-[#6:24]
Source Full Reactions
EVODEX.1-R5786
[C:10]([O:11][C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:31])([H:32])[H:33])([H:34])[H:35])([N:20]([C:21](=[O:22])[O:23][C:24]([C:25]1:[C:26]([H:36]):[C:27]([H:37]):[C:28]([H:38]):[C:29]([H:39]):[C:30]:1[H:40])([H:41])[H:42])[H:43])[H:44])([H:45])([H:46])[H:47].[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:58])([H:59])[H:60])([C:3]([H:48])([H:49])[H:50])[H:57])([H:55])[H:56])([C:7](=[O:8])[O:9][H:53])[H:54])[H:51]>>[H][O:11][C:10]([H:45])([H:46])[H:47].[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C:4]([C@:5]([N:6]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:31])([H:32])[H:33])([H:34])[H:35])([N:20]([C:21](=[O:22])[O:23][C:24]([C:25]1:[C:26]([H:36]):[C:27]([H:37]):[C:28]([H:38]):[C:29]([H:39]):[C:30]:1[H:40])([H:41])[H:42])[H:43])[H:44])[H:51])([C:7](=[O:8])[O:9][H:53])[H:54])([H:55])[H:56])[H:57])([H:58])([H:59])[H:60]